EH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C30 | doub | 1.21Å | 1.22Å | |
| C30 | O8 | sing | 1.34Å | 1.23Å | |
| C30 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C29 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C23 | N3 | sing | 1.46Å | 1.45Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C16 | sing | 1.53Å | 1.50Å | |
| O7 | C22 | doub | 1.21Å | 1.22Å | |
| C19 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | C22 | sing | 1.35Å | 1.33Å | |
| O4 | C16 | sing | 1.43Å | 1.41Å | |
| O4 | C13 | sing | 1.36Å | 1.36Å | |
| C22 | C9 | sing | 1.48Å | 1.48Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| N2 | C18 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | S1 | sing | 1.81Å | 1.74Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.36Å | Aromatic |
| C9 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | doub | 1.39Å | 1.35Å | Aromatic |
| N1 | O3 | sing | 1.21Å | 1.46Å | Aromatic |
| C7 | O3 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.75Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| O8 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C30 | O8 | 123.7° | 120.0° |
| O9 | C30 | C27 | 117.4° | 120.0° |
| O8 | C30 | C27 | 118.8° | 120.0° |
| C30 | O8 | H34 | 109.5° | 117.0° |
| C30 | C27 | C26 | 114.2° | 109.5° |
| C30 | C27 | C28 | 114.2° | 109.5° |
| C30 | C27 | H31 | 106.6° | 109.5° |
| C26 | C27 | C28 | 108.1° | 109.4° |
| C27 | C26 | C25 | 111.1° | 109.5° |
| C27 | C26 | H12 | 109.0° | 109.4° |
| C27 | C26 | H13 | 109.1° | 109.5° |
| C26 | C27 | H31 | 106.6° | 109.5° |
| C27 | C28 | C29 | 111.9° | 109.5° |
| C27 | C28 | H14 | 108.8° | 109.5° |
| C27 | C28 | H15 | 108.9° | 109.4° |
| C28 | C27 | H31 | 106.6° | 109.5° |
| C26 | C25 | C24 | 112.8° | 109.5° |
| C25 | C26 | H12 | 109.1° | 109.5° |
| C25 | C26 | H13 | 109.0° | 109.5° |
| C26 | C25 | H29 | 108.6° | 109.5° |
| C26 | C25 | H30 | 108.6° | 109.5° |
| C23 | C24 | C29 | 112.3° | 109.5° |
| C23 | C24 | C25 | 114.4° | 109.5° |
| C24 | C23 | N3 | 115.7° | 109.5° |
| C23 | C24 | H11 | 106.9° | 109.4° |
| C24 | C23 | H27 | 107.9° | 109.4° |
| C24 | C23 | H28 | 107.9° | 109.5° |
| C29 | C24 | C25 | 108.8° | 109.5° |
| C24 | C29 | C28 | 111.8° | 109.5° |
| C29 | C24 | H11 | 107.0° | 109.4° |
| C24 | C29 | H32 | 108.9° | 109.4° |
| C24 | C29 | H33 | 108.9° | 109.5° |
| C25 | C24 | H11 | 107.0° | 109.5° |
| C24 | C25 | H29 | 108.6° | 109.5° |
| C24 | C25 | H30 | 108.7° | 109.5° |
| C29 | C28 | H14 | 108.9° | 109.5° |
| C29 | C28 | H15 | 108.8° | 109.5° |
| C28 | C29 | H32 | 108.9° | 109.4° |
| C28 | C29 | H33 | 108.9° | 109.5° |
| C23 | N3 | C22 | 122.9° | 120.0° |
| C23 | N3 | H1 | 118.5° | 120.0° |
| N3 | C23 | H27 | 107.9° | 109.4° |
| N3 | C23 | H28 | 107.9° | 109.5° |
| C19 | C20 | C16 | 114.3° | 109.3° |
| C20 | C19 | N2 | 116.1° | 108.8° |
| C19 | C20 | H6 | 108.2° | 109.5° |
| C19 | C20 | H7 | 108.2° | 109.5° |
| C20 | C19 | H25 | 107.8° | 109.5° |
| C20 | C19 | H26 | 107.8° | 109.6° |
| C20 | C16 | O4 | 103.0° | 109.5° |
| C20 | C16 | C17 | 112.0° | 109.6° |
| C16 | C20 | H6 | 108.3° | 109.5° |
| C16 | C20 | H7 | 108.3° | 109.5° |
| C20 | C16 | H22 | 110.2° | 109.5° |
| O7 | C22 | N3 | 121.5° | 120.0° |
| O7 | C22 | C9 | 119.6° | 120.0° |
| C19 | N2 | S1 | 115.8° | 120.6° |
| C19 | N2 | C18 | 119.7° | 118.8° |
| N2 | C19 | H25 | 107.8° | 109.6° |
| N2 | C19 | H26 | 107.8° | 109.6° |
| N3 | C22 | C9 | 118.5° | 120.0° |
| C22 | N3 | H1 | 118.6° | 120.0° |
| C16 | O4 | C13 | 121.2° | 117.0° |
| O4 | C16 | C17 | 109.7° | 109.5° |
| O4 | C16 | H22 | 111.6° | 109.5° |
| O4 | C13 | C12 | 123.7° | 119.9° |
| O4 | C13 | C14 | 115.3° | 119.9° |
| C22 | C9 | C8 | 121.0° | 127.3° |
| C22 | C9 | N1 | 130.9° | 127.3° |
| O5 | S1 | N2 | 110.2° | 104.3° |
| O5 | S1 | C21 | 108.7° | 110.5° |
| O5 | S1 | O6 | 116.2° | 121.0° |
| C16 | C17 | C18 | 107.4° | 109.3° |
| C16 | C17 | H4 | 110.0° | 109.5° |
| C16 | C17 | H5 | 110.0° | 109.6° |
| C17 | C16 | H22 | 110.1° | 109.4° |
| C13 | C12 | C11 | 118.7° | 120.0° |
| C12 | C13 | C14 | 121.0° | 120.2° |
| C13 | C12 | H20 | 120.6° | 120.0° |
| C12 | C11 | C10 | 121.1° | 119.9° |
| C12 | C11 | H19 | 119.5° | 120.0° |
| C11 | C12 | H20 | 120.6° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | H21 | 120.0° | 120.0° |
| S1 | N2 | C18 | 114.2° | 120.6° |
| N2 | S1 | C21 | 104.2° | 104.5° |
| N2 | S1 | O6 | 108.8° | 104.3° |
| N2 | C18 | C17 | 112.2° | 108.7° |
| N2 | C18 | H23 | 108.8° | 109.6° |
| N2 | C18 | H24 | 108.8° | 109.7° |
| C11 | C10 | C15 | 118.9° | 119.8° |
| C11 | C10 | C8 | 120.3° | 120.1° |
| C10 | C11 | H19 | 119.4° | 120.0° |
| C21 | S1 | O6 | 108.0° | 110.6° |
| S1 | C21 | H8 | 109.5° | 109.5° |
| S1 | C21 | H9 | 109.5° | 109.5° |
| S1 | C21 | H10 | 109.5° | 109.5° |
| C14 | C15 | C10 | 120.1° | 119.9° |
| C14 | C15 | H3 | 120.0° | 120.0° |
| C15 | C14 | H21 | 120.0° | 119.9° |
| C8 | C9 | N1 | 108.1° | 105.4° |
| C9 | C8 | C10 | 129.6° | 128.6° |
| C9 | C8 | C7 | 110.2° | 102.8° |
| C9 | N1 | O3 | 107.8° | 112.6° |
| C15 | C10 | C8 | 120.5° | 120.1° |
| C10 | C15 | H3 | 120.0° | 120.0° |
| C10 | C8 | C7 | 120.1° | 128.6° |
| C18 | C17 | H4 | 110.0° | 109.5° |
| C18 | C17 | H5 | 110.0° | 109.5° |
| C17 | C18 | H23 | 108.8° | 109.6° |
| C17 | C18 | H24 | 108.8° | 109.6° |
| C8 | C7 | O3 | 108.3° | 106.0° |
| C8 | C7 | C6 | 132.1° | 127.0° |
| N1 | O3 | C7 | 105.6° | 113.2° |
| O3 | C7 | C6 | 119.5° | 127.0° |
| C7 | C6 | C5 | 119.2° | 120.2° |
| C7 | C6 | C1 | 120.8° | 120.1° |
| C5 | C6 | C1 | 119.6° | 119.7° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C6 | C1 | O1 | 120.9° | 120.1° |
| C6 | C1 | C2 | 119.6° | 119.8° |
| C5 | C4 | CL1 | 118.7° | 119.9° |
| C5 | C4 | C3 | 120.7° | 120.2° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| O1 | C1 | C2 | 119.2° | 120.1° |
| C1 | O1 | H17 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | H16 | 120.0° | 119.9° |
| CL1 | C4 | C3 | 120.6° | 119.9° |
| C4 | C3 | C2 | 119.6° | 120.3° |
| C4 | C3 | O2 | 119.2° | 119.9° |
| C2 | C3 | O2 | 121.2° | 119.8° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C3 | O2 | H18 | 109.5° | 114.1° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H8 | C21 | H10 | 109.4° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.6° |
| H25 | C19 | H26 | 109.4° | 109.7° |
| H27 | C23 | H28 | 109.5° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.4° |
| H32 | C29 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C30 | O8 | C27 | 177.9° | 179.9° |
| O9 | C30 | C27 | C26 | 174.0° | 0.0° |
| O9 | C30 | C27 | C28 | 60.8° | 120.0° |
| O9 | C30 | C27 | H31 | 56.6° | 120.0° |
| O9 | C30 | O8 | H34 | 0.0° | 0.1° |
| O8 | C30 | C27 | C26 | 4.0° | 180.0° |
| O8 | C30 | C27 | C28 | 121.2° | 60.1° |
| O8 | C30 | C27 | H31 | 121.4° | 60.0° |
| C30 | C27 | C26 | C28 | 128.3° | 120.0° |
| C30 | C27 | C26 | H31 | 117.4° | 120.0° |
| C30 | C27 | C28 | H31 | 117.4° | 120.1° |
| C30 | C27 | C26 | C25 | 180.0° | 60.0° |
| C30 | C27 | C28 | C29 | 169.9° | 60.0° |
| C30 | C27 | C26 | H12 | 59.8° | 180.0° |
| C30 | C27 | C26 | H13 | 59.8° | 60.0° |
| C30 | C27 | C28 | H14 | 49.5° | 180.0° |
| C30 | C27 | C28 | H15 | 69.8° | 60.0° |
| C27 | C30 | O8 | H34 | 177.8° | 180.0° |
| C26 | C27 | C28 | H31 | 114.3° | 120.0° |
| C27 | C26 | C25 | H12 | 120.2° | 119.9° |
| C27 | C26 | C25 | H13 | 120.2° | 120.0° |
| C27 | C26 | C25 | C24 | 7.5° | 60.0° |
| C26 | C27 | C28 | C29 | 61.8° | 60.0° |
| C27 | C26 | H12 | H13 | 119.3° | 120.0° |
| C26 | C27 | C28 | H14 | 177.8° | 60.1° |
| C26 | C27 | C28 | H15 | 58.5° | 180.0° |
| C27 | C26 | C25 | H29 | 113.0° | 180.0° |
| C27 | C26 | C25 | H30 | 128.0° | 60.1° |
| C28 | C27 | C26 | C25 | 51.7° | 60.0° |
| C27 | C28 | C29 | C24 | 9.8° | 60.0° |
| C27 | C28 | C29 | H14 | 120.3° | 120.0° |
| C27 | C28 | C29 | H15 | 120.4° | 120.0° |
| C28 | C27 | C26 | H12 | 68.6° | 60.0° |
| C28 | C27 | C26 | H13 | 171.9° | 180.0° |
| C27 | C28 | H14 | H15 | 118.9° | 120.0° |
| C27 | C28 | C29 | H32 | 130.1° | 59.9° |
| C27 | C28 | C29 | H33 | 110.6° | 179.9° |
| C26 | C25 | C24 | C23 | 174.0° | 180.0° |
| C26 | C25 | C24 | C29 | 59.5° | 59.9° |
| C26 | C25 | C24 | H29 | 120.5° | 120.0° |
| C26 | C25 | C24 | H30 | 120.5° | 120.0° |
| C26 | C25 | C24 | H11 | 55.8° | 60.0° |
| C25 | C26 | H12 | H13 | 119.3° | 120.0° |
| C26 | C25 | H29 | H30 | 118.5° | 120.0° |
| C25 | C26 | C27 | H31 | 62.6° | 180.0° |
| C23 | C24 | C29 | C25 | 127.7° | 120.1° |
| C23 | C24 | C29 | H11 | 117.0° | 119.9° |
| C23 | C24 | C25 | H11 | 118.2° | 120.0° |
| C23 | C24 | C29 | C28 | 177.1° | 180.0° |
| C24 | C23 | N3 | H27 | 120.9° | 119.9° |
| C24 | C23 | N3 | H28 | 120.9° | 120.1° |
| C24 | C23 | N3 | C22 | 87.0° | 180.0° |
| C24 | C23 | N3 | H1 | 93.0° | 0.1° |
| C24 | C23 | H27 | H28 | 117.2° | 120.0° |
| C23 | C24 | C25 | H29 | 65.5° | 60.0° |
| C23 | C24 | C25 | H30 | 53.5° | 60.0° |
| C23 | C24 | C29 | H32 | 56.7° | 60.1° |
| C23 | C24 | C29 | H33 | 62.6° | 59.9° |
| C29 | C24 | C25 | H11 | 115.3° | 119.9° |
| C24 | C29 | C28 | H32 | 120.4° | 119.9° |
| C24 | C29 | C28 | H33 | 120.3° | 120.1° |
| C29 | C24 | C23 | N3 | 75.5° | 175.0° |
| C24 | C29 | C28 | H14 | 130.1° | 60.1° |
| C24 | C29 | C28 | H15 | 110.6° | 180.0° |
| C29 | C24 | C23 | H27 | 163.6° | 65.1° |
| C29 | C24 | C23 | H28 | 45.4° | 54.9° |
| C29 | C24 | C25 | H29 | 61.0° | 180.0° |
| C29 | C24 | C25 | H30 | 180.0° | 60.1° |
| C24 | C29 | H32 | H33 | 118.9° | 120.0° |
| C25 | C24 | C29 | C28 | 49.3° | 59.9° |
| C25 | C24 | C23 | N3 | 49.2° | 64.9° |
| C24 | C25 | C26 | H12 | 127.7° | 60.0° |
| C24 | C25 | C26 | H13 | 112.8° | 180.0° |
| C25 | C24 | C23 | H27 | 71.7° | 55.0° |
| C25 | C24 | C23 | H28 | 170.1° | 175.0° |
| C24 | C25 | H29 | H30 | 118.5° | 120.0° |
| C25 | C24 | C29 | H32 | 71.0° | 60.0° |
| C25 | C24 | C29 | H33 | 169.7° | 180.0° |
| C28 | C29 | C24 | H11 | 66.0° | 60.0° |
| C29 | C28 | H14 | H15 | 118.9° | 120.0° |
| C29 | C28 | C27 | H31 | 52.4° | 180.0° |
| C28 | C29 | H32 | H33 | 118.9° | 120.0° |
| C23 | N3 | C22 | O7 | 3.0° | 0.0° |
| C23 | N3 | C22 | H1 | 180.0° | 180.0° |
| C23 | N3 | C22 | C9 | 170.1° | 180.0° |
| N3 | C23 | C24 | H11 | 167.4° | 55.0° |
| N3 | C23 | H27 | H28 | 117.1° | 120.0° |
| C19 | C20 | C16 | H6 | 120.7° | 120.0° |
| C19 | C20 | C16 | H7 | 120.7° | 119.9° |
| C20 | C19 | N2 | H25 | 121.0° | 119.7° |
| C20 | C19 | N2 | H26 | 121.0° | 119.8° |
| C19 | C20 | C16 | O4 | 147.2° | 178.6° |
| C19 | C20 | C16 | C17 | 29.3° | 61.3° |
| C20 | C19 | N2 | S1 | 174.6° | 126.4° |
| C20 | C19 | N2 | C18 | 31.5° | 53.6° |
| C19 | C20 | H6 | H7 | 117.8° | 120.0° |
| C19 | C20 | C16 | H22 | 93.7° | 58.6° |
| C20 | C19 | H25 | H26 | 117.0° | 120.4° |
| C16 | C20 | C19 | N2 | 18.8° | 54.6° |
| C20 | C16 | O4 | C17 | 119.4° | 120.1° |
| C20 | C16 | O4 | H22 | 118.2° | 120.0° |
| C20 | C16 | O4 | C13 | 161.5° | 155.3° |
| C20 | C16 | C17 | H22 | 123.0° | 120.0° |
| C20 | C16 | C17 | C18 | 66.4° | 61.4° |
| C20 | C16 | C17 | H4 | 53.3° | 58.6° |
| C20 | C16 | C17 | H5 | 173.9° | 178.7° |
| C16 | C20 | H6 | H7 | 117.8° | 120.1° |
| C16 | C20 | C19 | H25 | 139.7° | 65.2° |
| C16 | C20 | C19 | H26 | 102.2° | 174.4° |
| O7 | C22 | N3 | C9 | 173.0° | 180.0° |
| O7 | C22 | C9 | C8 | 29.8° | 0.0° |
| O7 | C22 | C9 | N1 | 152.7° | 180.0° |
| O7 | C22 | N3 | H1 | 177.0° | 180.0° |
| C19 | N2 | S1 | O5 | 10.5° | 154.0° |
| C19 | N2 | S1 | C18 | 145.1° | 179.9° |
| C19 | N2 | S1 | C21 | 127.0° | 90.0° |
| C19 | N2 | S1 | O6 | 117.9° | 26.1° |
| C19 | N2 | C18 | C17 | 6.1° | 53.6° |
| N2 | C19 | C20 | H6 | 139.5° | 174.6° |
| N2 | C19 | C20 | H7 | 102.0° | 65.4° |
| C19 | N2 | C18 | H23 | 114.3° | 173.4° |
| C19 | N2 | C18 | H24 | 126.5° | 66.2° |
| N2 | C19 | H25 | H26 | 117.0° | 120.4° |
| N3 | C22 | C9 | C8 | 143.4° | 180.0° |
| N3 | C22 | C9 | N1 | 34.2° | 0.0° |
| C22 | N3 | C23 | H27 | 33.9° | 60.0° |
| C22 | N3 | C23 | H28 | 152.1° | 60.0° |
| O4 | C16 | C17 | H22 | 123.2° | 120.0° |
| C16 | O4 | C13 | C12 | 45.8° | 5.0° |
| C16 | O4 | C13 | C14 | 136.1° | 174.5° |
| O4 | C16 | C17 | C18 | 179.9° | 178.6° |
| O4 | C16 | C17 | H4 | 60.5° | 61.5° |
| O4 | C16 | C17 | H5 | 60.2° | 58.6° |
| O4 | C16 | C20 | H6 | 26.5° | 58.7° |
| O4 | C16 | C20 | H7 | 92.1° | 61.4° |
| C13 | O4 | C16 | C17 | 79.1° | 84.6° |
| O4 | C13 | C12 | C14 | 177.9° | 179.5° |
| O4 | C13 | C12 | C11 | 177.4° | 179.7° |
| O4 | C13 | C14 | C15 | 177.8° | 180.0° |
| O4 | C13 | C12 | H20 | 2.6° | 0.5° |
| O4 | C13 | C14 | H21 | 2.2° | 0.6° |
| C13 | O4 | C16 | H22 | 43.3° | 35.3° |
| C22 | C9 | C8 | N1 | 178.0° | 180.0° |
| C22 | C9 | C8 | C10 | 0.3° | 0.0° |
| C22 | C9 | C8 | C7 | 177.1° | 180.0° |
| C22 | C9 | N1 | O3 | 176.5° | 180.0° |
| C9 | C22 | N3 | H1 | 10.0° | 0.0° |
| O5 | S1 | N2 | C21 | 116.5° | 116.1° |
| O5 | S1 | N2 | O6 | 128.4° | 127.8° |
| O5 | S1 | N2 | C18 | 155.6° | 26.1° |
| O5 | S1 | C21 | O6 | 126.9° | 136.8° |
| O5 | S1 | C21 | H8 | 180.0° | 171.6° |
| O5 | S1 | C21 | H9 | 60.0° | 68.4° |
| O5 | S1 | C21 | H10 | 60.0° | 51.6° |
| C16 | C17 | C18 | N2 | 53.6° | 54.6° |
| C16 | C17 | C18 | H4 | 119.6° | 120.0° |
| C16 | C17 | C18 | H5 | 119.7° | 120.0° |
| C16 | C17 | H4 | H5 | 120.9° | 120.1° |
| C17 | C16 | C20 | H6 | 91.4° | 178.7° |
| C17 | C16 | C20 | H7 | 150.0° | 58.6° |
| C16 | C17 | C18 | H23 | 66.8° | 174.4° |
| C16 | C17 | C18 | H24 | 174.0° | 65.3° |
| C13 | C12 | C11 | H20 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 2.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.5° |
| C13 | C12 | C11 | H19 | 177.8° | 180.0° |
| C12 | C13 | C14 | H21 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 5.2° | 0.0° |
| C12 | C11 | C10 | C8 | 177.8° | 179.7° |
| C13 | C14 | C15 | H21 | 180.0° | 179.4° |
| C13 | C14 | C15 | C10 | 2.7° | 0.5° |
| C13 | C14 | C15 | H3 | 177.3° | 179.5° |
| C14 | C13 | C12 | H20 | 179.4° | 179.9° |
| N2 | S1 | C21 | O6 | 115.7° | 111.6° |
| S1 | N2 | C18 | C17 | 137.5° | 126.4° |
| N2 | S1 | C21 | H8 | 62.6° | 60.0° |
| N2 | S1 | C21 | H9 | 57.5° | 180.0° |
| N2 | S1 | C21 | H10 | 177.5° | 60.0° |
| S1 | N2 | C18 | H23 | 102.0° | 6.7° |
| S1 | N2 | C18 | H24 | 17.1° | 113.7° |
| S1 | N2 | C19 | H25 | 64.4° | 113.8° |
| S1 | N2 | C19 | H26 | 53.6° | 6.6° |
| C18 | N2 | S1 | C21 | 87.9° | 90.0° |
| C18 | N2 | S1 | O6 | 27.2° | 153.9° |
| N2 | C18 | C17 | H23 | 120.4° | 119.8° |
| N2 | C18 | C17 | H24 | 120.4° | 119.9° |
| N2 | C18 | C17 | H4 | 66.1° | 65.3° |
| N2 | C18 | C17 | H5 | 173.2° | 174.7° |
| N2 | C18 | H23 | H24 | 118.8° | 120.5° |
| C18 | N2 | C19 | H25 | 152.5° | 66.1° |
| C18 | N2 | C19 | H26 | 89.5° | 173.4° |
| C11 | C10 | C15 | C14 | 5.4° | 0.2° |
| C11 | C10 | C8 | C9 | 64.9° | 114.7° |
| C11 | C10 | C15 | C8 | 172.6° | 179.7° |
| C11 | C10 | C8 | C7 | 111.6° | 65.2° |
| C11 | C10 | C15 | H3 | 174.6° | 179.7° |
| C10 | C11 | C12 | H20 | 177.7° | 179.8° |
| S1 | C21 | H8 | H9 | 120.0° | 120.0° |
| S1 | C21 | H8 | H10 | 120.0° | 120.0° |
| S1 | C21 | H9 | H10 | 120.0° | 120.0° |
| O6 | S1 | C21 | H8 | 53.1° | 51.6° |
| O6 | S1 | C21 | H9 | 173.1° | 68.4° |
| O6 | S1 | C21 | H10 | 66.9° | 171.6° |
| C14 | C15 | C10 | H3 | 180.0° | 180.0° |
| C14 | C15 | C10 | C8 | 178.0° | 180.0° |
| C9 | C8 | C10 | C15 | 122.6° | 65.0° |
| C9 | C8 | C10 | C7 | 176.5° | 180.0° |
| C8 | C9 | N1 | O3 | 1.3° | 0.0° |
| C9 | C8 | C7 | O3 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 176.4° | 179.9° |
| N1 | C9 | C8 | C10 | 177.7° | 180.0° |
| N1 | C9 | C8 | C7 | 0.9° | 0.0° |
| C9 | N1 | O3 | C7 | 1.2° | 0.0° |
| C15 | C10 | C8 | C7 | 60.9° | 115.0° |
| C15 | C10 | C11 | H19 | 174.8° | 180.0° |
| C10 | C15 | C14 | H21 | 177.3° | 179.9° |
| C10 | C8 | C7 | O3 | 177.2° | 180.0° |
| C10 | C8 | C7 | C6 | 6.4° | 0.1° |
| C8 | C10 | C15 | H3 | 2.0° | 0.0° |
| C8 | C10 | C11 | H19 | 2.2° | 0.3° |
| C18 | C17 | H4 | H5 | 121.0° | 120.0° |
| C18 | C17 | C16 | H22 | 56.6° | 58.6° |
| C17 | C18 | H23 | H24 | 118.7° | 120.3° |
| C8 | C7 | O3 | N1 | 0.7° | 0.1° |
| C8 | C7 | O3 | C6 | 176.9° | 179.9° |
| C8 | C7 | C6 | C5 | 45.6° | 0.1° |
| C8 | C7 | C6 | C1 | 127.2° | 180.0° |
| N1 | O3 | C7 | C6 | 176.2° | 180.0° |
| O3 | C7 | C6 | C5 | 138.4° | 179.9° |
| O3 | C7 | C6 | C1 | 48.9° | 0.1° |
| C7 | C6 | C5 | C1 | 172.9° | 180.0° |
| C7 | C6 | C5 | C4 | 178.0° | 180.0° |
| C7 | C6 | C1 | O1 | 7.2° | 0.0° |
| C7 | C6 | C1 | C2 | 178.1° | 180.0° |
| C7 | C6 | C5 | H2 | 2.0° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | O1 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 5.3° | 0.0° |
| C6 | C5 | C4 | CL1 | 179.1° | 179.7° |
| C6 | C5 | C4 | C3 | 2.8° | 0.1° |
| C1 | C6 | C5 | C4 | 5.1° | 0.0° |
| C6 | C1 | O1 | C2 | 174.7° | 180.0° |
| C6 | C1 | C2 | C3 | 3.2° | 0.0° |
| C1 | C6 | C5 | H2 | 174.8° | 179.9° |
| C6 | C1 | C2 | H16 | 176.8° | 180.0° |
| C6 | C1 | O1 | H17 | 180.0° | 90.0° |
| C5 | C4 | CL1 | C3 | 178.1° | 179.6° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | O2 | 178.6° | 180.0° |
| O1 | C1 | C2 | C3 | 178.0° | 180.0° |
| O1 | C1 | C2 | H16 | 2.0° | 0.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 178.4° | 180.0° |
| C2 | C1 | O1 | H17 | 5.3° | 90.0° |
| CL1 | C4 | C3 | C2 | 178.7° | 179.8° |
| CL1 | C4 | C3 | O2 | 0.5° | 0.3° |
| CL1 | C4 | C5 | H2 | 0.9° | 0.4° |
| C4 | C3 | C2 | O2 | 179.3° | 179.9° |
| C3 | C4 | C5 | H2 | 177.2° | 180.0° |
| C4 | C3 | C2 | H16 | 179.1° | 180.0° |
| C4 | C3 | O2 | H18 | 180.0° | 89.9° |
| C2 | C3 | O2 | H18 | 0.7° | 90.0° |
| O2 | C3 | C2 | H16 | 1.6° | 0.1° |
| H1 | N3 | C23 | H27 | 146.0° | 120.0° |
| H1 | N3 | C23 | H28 | 27.9° | 120.0° |
| H3 | C15 | C14 | H21 | 2.7° | 0.0° |
| H4 | C17 | C16 | H22 | 176.3° | 178.6° |
| H4 | C17 | C18 | H23 | 173.5° | 54.5° |
| H4 | C17 | C18 | H24 | 54.3° | 174.7° |
| H5 | C17 | C16 | H22 | 63.0° | 61.3° |
| H5 | C17 | C18 | H23 | 52.8° | 65.5° |
| H5 | C17 | C18 | H24 | 66.3° | 54.7° |
| H6 | C20 | C16 | H22 | 145.6° | 61.3° |
| H6 | C20 | C19 | H25 | 99.6° | 54.8° |
| H6 | C20 | C19 | H26 | 18.5° | 65.6° |
| H7 | C20 | C16 | H22 | 27.0° | 178.6° |
| H7 | C20 | C19 | H25 | 19.0° | 174.9° |
| H7 | C20 | C19 | H26 | 137.0° | 54.5° |
| H8 | C21 | H9 | H10 | 119.9° | 119.9° |
| H11 | C24 | C23 | H27 | 46.5° | 175.0° |
| H11 | C24 | C23 | H28 | 71.6° | 65.0° |
| H11 | C24 | C25 | H29 | 176.3° | 60.0° |
| H11 | C24 | C25 | H30 | 64.7° | 180.0° |
| H11 | C24 | C29 | H32 | 173.7° | 180.0° |
| H11 | C24 | C29 | H33 | 54.3° | 60.0° |
| H12 | C26 | C25 | H29 | 7.2° | 60.1° |
| H12 | C26 | C25 | H30 | 111.8° | 180.0° |
| H12 | C26 | C27 | H31 | 177.2° | 60.0° |
| H13 | C26 | C25 | H29 | 126.7° | 60.0° |
| H13 | C26 | C25 | H30 | 7.7° | 60.0° |
| H13 | C26 | C27 | H31 | 57.7° | 60.0° |
| H14 | C28 | C27 | H31 | 67.9° | 59.9° |
| H14 | C28 | C29 | H32 | 109.5° | 180.0° |
| H14 | C28 | C29 | H33 | 9.8° | 60.0° |
| H15 | C28 | C27 | H31 | 172.8° | 60.0° |
| H15 | C28 | C29 | H32 | 9.8° | 60.1° |
| H15 | C28 | C29 | H33 | 129.1° | 60.0° |
| H19 | C11 | C12 | H20 | 2.2° | 0.2° |
